1'-(2,6-dimethylpyrimidine-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 671859
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cc(C)nc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C21H30N6O/c1-14(2)12-27-8-5-17-19(23-13-22-17)21(27)6-9-26(10-7-21)20(28)18-11-15(3)24-16(4)25-18/h11,13-14H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: NXUGRHQBNZDPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,6-dimethylpyrimidine-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,6-dimethylpyrimidine-4-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4707505
• LogD (pH = 7.4): 0.17818558
• Log P: 1.0880588
• 摩尔折射率: 110.0158 cm^3
• 极化性: 41.566166 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.13
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3